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Zusammenfassung:
The crystal structure of Li80Ba39N9, a new representative of
alkali-alkaline-earth metal subnitrides prepared from the metals and
barium azide, was investigated based on single-crystal X-ray
diffraction data. The compound has a novel crystal structure with a
tetragonal unit cell, space group I (4) over bar 2m, a = 16.0763(8)
angstrom, c = 32.267(2) angstrom, Z = 2, and V = 8330.0(8) angstrom(3).
The structure can be described in terms of subnitride clusters with
internal ionic bonding and metallic bonding in the rest of the space.
The compound contains a new cluster Li12Ba5N6 and polytetrahedral Li
clusters based on centered Li-13 icosahedra, which are typical for
Li-rich intermetallic compounds.